脂肪酮和脂肪酰卤羰基^(17)O-NMR化学位移的研究  

Calculation of ^(17)O-NMR Chemical Shifts of Carbonyl Groups in Aliphatic Ketones and Acyl Halides

作　　者：李利东[1] 李临生[1] 兰云军[2] 

机构地区：[1]陕西科技大学化学化工学院应用化学研究所,陕西咸阳712081 [2]温州大学浙江省皮革重点实验室,浙江温州325027

出　　处：《波谱学杂志》2005年第3期285-292,共8页Chinese Journal of Magnetic Resonance

基　　金：陕西省自然科学基金资助项目(2003B17)

摘　　要：提出计算脂肪酮和脂肪酰卤羰基17ONMR化学位移的公式:δcal=δ0n+C×Δα,通过线性回归法确定了22种取代基参数.经回归检验表明该公式计算结果置信度为99.5%,与实验值的偏差Δδ在10.0以内的羰基17ONMR化学位移计算值在90%左右.This paper provided an equation： δcal=δon＋C×△α for calculating the ^17O chemical shifts of carbonyl groups in aliphatic ketones and acyl halides. Twenty two substituent parameters for the equation were obtained with least-square linear regression. Experimentally measured ^17O chemical shifts from 61 aliphatic ketones and acyl halides were used as the test set to examine the accuracy of the calculated results. The confidence limit was found to be 99.5% and the calculating errors for about 90% of the compounds were less than 10.0 （relative errors 1.0%）.

关 键 词：^17O-NMR 化学位移 取代基效应 回归分析 酮 酰卤 羰基 

分 类 号：O482.53[理学—固体物理]